N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 647316
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)c2cnc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C20H19N5O3/c26-19(15-11-22-18(23-12-15)14-4-1-7-21-10-14)24-16-5-2-8-25(13-16)20(27)17-6-3-9-28-17/h1,3-4,6-7,9-12,16H,2,5,8,13H2,(H,24,26)
• InChIKey: YNVCNWWYIHGWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.189398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70418817
• LogD (pH = 7.4): 0.712402
• Log P: 0.71250856
• 摩尔折射率: 112.5145 cm^3
• 极化性: 38.568947 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.47
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4